3-fluoro-4-[[(4-methoxyphenyl)methylamino]methyl]benzonitrile

C16H15FN2O — CID 28575352

IUPAC3-fluoro-4-[[(4-methoxyphenyl)methylamino]methyl]benzonitrile
SMILESCOc1ccc(CNCc2ccc(C#N)cc2F)cc1
InChIInChI=1S/C16H15FN2O/c1-20-15-6-3-12(4-7-15)10-19-11-14-5-2-13(9-18)8-16(14)17/h2-8,19H,10-11H2,1H3
InChIKeySVEZFFDTUJTCFU-UHFFFAOYSA-N
MW270.31 g/mol
LogP3.00
Rot. Bonds5

About 3-fluoro-4-[[(4-methoxyphenyl)methylamino]methyl]benzonitrile

3-fluoro-4-[[(4-methoxyphenyl)methylamino]methyl]benzonitrile (PubChem CID 28575352) has the molecular formula C16H15FN2O and a molecular weight of 270.31 g/mol. Its IUPAC name is 3-fluoro-4-[[(4-methoxyphenyl)methylamino]methyl]benzonitrile.

Molecular Properties

Compound Name3-fluoro-4-[[(4-methoxyphenyl)methylamino]methyl]benzonitrile
PubChem CID28575352
Molecular FormulaC16H15FN2O
Molecular Weight270.31 g/mol
Exact Mass270.12
IUPAC Name3-fluoro-4-[[(4-methoxyphenyl)methylamino]methyl]benzonitrile
SMILESCOc1ccc(CNCc2ccc(C#N)cc2F)cc1
InChIInChI=1S/C16H15FN2O/c1-20-15-6-3-12(4-7-15)10-19-11-14-5-2-13(9-18)8-16(14)17/h2-8,19H,10-11H2,1H3
InChIKeySVEZFFDTUJTCFU-UHFFFAOYSA-N
XLogP3.00
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.31
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-fluoro-4-[[(4-methoxyphenyl)methyl-methylamino]methyl]benzonitrile
CID 32690208
3-fluoro-4-[[[2-(methoxymethyl)phenyl]methylamino]methyl]benzonitrile
CID 60924442
4-[(2-cyano-5-methoxyanilino)methyl]-3-fluorobenzonitrile
CID 81297290
4-[[(4-fluorophenyl)methylamino]methyl]-3-methylbenzonitrile
CID 114479694
4-[(2,2-dimethylpropylamino)methyl]-3-fluorobenzonitrile
CID 61167615
4-[(2-aminoethylamino)methyl]-3-fluorobenzonitrile
CID 62140338
3-fluoro-4-[2-(4-methoxyphenyl)ethylamino]benzonitrile
CID 43657066
4-[[(3-methoxyphenyl)methylamino]methyl]-3-methylbenzonitrile
CID 114479910
3-fluoro-4-[[(5-methyl-1,3-oxazol-2-yl)methylamino]methyl]benzonitrile
CID 103275490
1-(4-methoxyphenyl)-N-[(4-methoxyphenyl)methyl]methanamine;dihydrochloride
CID 67859421
3-[(4-methoxyphenyl)methylamino]-4-methylbenzonitrile
CID 62103150
4-[(4-ethylanilino)methyl]-3-fluorobenzonitrile
CID 28583209

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[[(4-methoxyphenyl)methylamino]methyl]benzonitrile?
The IUPAC name of 3-fluoro-4-[[(4-methoxyphenyl)methylamino]methyl]benzonitrile (CID 28575352) is 3-fluoro-4-[[(4-methoxyphenyl)methylamino]methyl]benzonitrile.
What is the SMILES notation for 3-fluoro-4-[[(4-methoxyphenyl)methylamino]methyl]benzonitrile?
The canonical SMILES for 3-fluoro-4-[[(4-methoxyphenyl)methylamino]methyl]benzonitrile is COc1ccc(CNCc2ccc(C#N)cc2F)cc1.
What is the InChIKey of 3-fluoro-4-[[(4-methoxyphenyl)methylamino]methyl]benzonitrile?
The InChIKey is SVEZFFDTUJTCFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15FN2O/c1-20-15-6-3-12(4-7-15)10-19-11-14-5-2-13(9-18)8-16(14)17/h2-8,19H,10-11H2,1H3.
What are the key properties of 3-fluoro-4-[[(4-methoxyphenyl)methylamino]methyl]benzonitrile?
3-fluoro-4-[[(4-methoxyphenyl)methylamino]methyl]benzonitrile has a molecular weight of 270.31 g/mol, XLogP of 3.00, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-[[(4-methoxyphenyl)methylamino]methyl]benzonitrile is sourced from PubChem (CID 28575352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).